9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one

C36H38F2N6O5 — CID 167137054

About 9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one

9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one (PubChem CID 167137054) has the molecular formula C36H38F2N6O5 and a molecular weight of 672.73 g/mol. Its IUPAC name is 9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one.

Molecular Properties

• Compound Name: 9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
• PubChem CID: 167137054
• Molecular Formula: C36H38F2N6O5
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.29
• IUPAC Name: 9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCC(OCC2CC2)C(O)c2ccnc(C(C)C)c2-3)[C@@H](C)C1
• InChI: InChI=1S/C36H38F2N6O5/c1-5-28(45)42-13-14-43(20(4)16-42)34-23-15-25(38)31-29-24(37)7-6-8-26(29)49-18-27(48-17-21-9-10-21)33(46)22-11-12-39-30(19(2)3)32(22)44(35(23)40-31)36(47)41-34/h5-8,11-12,15,19-21,27,33,46H,1,9-10,13-14,16-18H2,2-4H3/t20-,27?,33?/m0/s1
• InChIKey: VUWGCZNHSZKAEF-OSURGFOJSA-N
• XLogP: 4.69
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

The IUPAC name of 9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one (CID 167137054) is 9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one.

What is the SMILES notation for 9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

The canonical SMILES for 9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCC(OCC2CC2)C(O)c2ccnc(C(C)C)c2-3)[C@@H](C)C1.

What is the InChIKey of 9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

The InChIKey is VUWGCZNHSZKAEF-OSURGFOJSA-N. The full InChI is InChI=1S/C36H38F2N6O5/c1-5-28(45)42-13-14-43(20(4)16-42)34-23-15-25(38)31-29-24(37)7-6-8-26(29)49-18-27(48-17-21-9-10-21)33(46)22-11-12-39-30(19(2)3)32(22)44(35(23)40-31)36(47)41-34/h5-8,11-12,15,19-21,27,33,46H,1,9-10,13-14,16-18H2,2-4H3/t20-,27?,33?/m0/s1.

What are the key properties of 9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?

9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one has a molecular weight of 672.73 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(cyclopropylmethoxy)-16,19-difluoro-8-hydroxy-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one is sourced from PubChem (CID 167137054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).