20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate

About 20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate

20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate (PubChem CID 178163751) has the molecular formula C27H34ClFN4O5 and a molecular weight of 549.04 g/mol. Its IUPAC name is 20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate.

Molecular Properties

Compound Name	20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate
PubChem CID	178163751
Molecular Formula	C27H34ClFN4O5
Molecular Weight	549.04 g/mol
Exact Mass	548.22
IUPAC Name	20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate
SMILES	Cc1nc2c3c(nc(Cl)c(F)c3c1C)OC(C)[C@@H]1[C@@H]3CC[C@](C(=O)OC(C)C)(CN21)N3C(=O)OC(C)(C)C
InChI	InChI=1S/C27H34ClFN4O5/c1-12(2)36-24(34)27-10-9-16(33(27)25(35)38-26(6,7)8)20-15(5)37-23-18-17(19(29)21(28)31-23)13(3)14(4)30-22(18)32(20)11-27/h12,15-16,20H,9-11H2,1-8H3/t15?,16-,20+,27+/m0/s1
InChIKey	GIBSXHJRHRFMBR-XJLQHXNISA-N
XLogP	5.10
TPSA	94.09 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.04
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate?

The IUPAC name of 20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate (CID 178163751) is 20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate.

What is the SMILES notation for 20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate?

The canonical SMILES for 20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate is Cc1nc2c3c(nc(Cl)c(F)c3c1C)OC(C)[C@@H]1[C@@H]3CC[C@](C(=O)OC(C)C)(CN21)N3C(=O)OC(C)(C)C.

What is the InChIKey of 20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate?

The InChIKey is GIBSXHJRHRFMBR-XJLQHXNISA-N. The full InChI is InChI=1S/C27H34ClFN4O5/c1-12(2)36-24(34)27-10-9-16(33(27)25(35)38-26(6,7)8)20-15(5)37-23-18-17(19(29)21(28)31-23)13(3)14(4)30-22(18)32(20)11-27/h12,15-16,20H,9-11H2,1-8H3/t15?,16-,20+,27+/m0/s1.

What are the key properties of 20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate?

20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate has a molecular weight of 549.04 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate is sourced from PubChem (CID 178163751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).