11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one

C30H37ClFN7O — CID 154970228

IUPAC11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one
SMILESC=C1c2cc(Cl)ccc2CCC(=O)NCCN(C)c2c(F)c(N3CC[C@H](C)C3)nc3cc(nn23)C2CCCCN12
InChIInChI=1S/C30H37ClFN7O/c1-19-11-14-37(18-19)29-28(32)30-36(3)15-12-33-27(40)10-8-21-7-9-22(31)16-23(21)20(2)38-13-5-4-6-25(38)24-17-26(34-29)39(30)35-24/h7,9,16-17,19,25H,2,4-6,8,10-15,18H2,1,3H3,(H,33,40)/t19-,25?/m0/s1
InChIKeyZVJJYIZGFHMNJI-UBDBMELISA-N
MW566.13 g/mol
LogP5.06
Rot. Bonds1

About 11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one

11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one (PubChem CID 154970228) has the molecular formula C30H37ClFN7O and a molecular weight of 566.13 g/mol. Its IUPAC name is 11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one.

Molecular Properties

Compound Name11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one
PubChem CID154970228
Molecular FormulaC30H37ClFN7O
Molecular Weight566.13 g/mol
Exact Mass565.27
IUPAC Name11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one
SMILESC=C1c2cc(Cl)ccc2CCC(=O)NCCN(C)c2c(F)c(N3CC[C@H](C)C3)nc3cc(nn23)C2CCCCN12
InChIInChI=1S/C30H37ClFN7O/c1-19-11-14-37(18-19)29-28(32)30-36(3)15-12-33-27(40)10-8-21-7-9-22(31)16-23(21)20(2)38-13-5-4-6-25(38)24-17-26(34-29)39(30)35-24/h7,9,16-17,19,25H,2,4-6,8,10-15,18H2,1,3H3,(H,33,40)/t19-,25?/m0/s1
InChIKeyZVJJYIZGFHMNJI-UBDBMELISA-N
XLogP5.06
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.13
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one?
The IUPAC name of 11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one (CID 154970228) is 11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one.
What is the SMILES notation for 11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one?
The canonical SMILES for 11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one is C=C1c2cc(Cl)ccc2CCC(=O)NCCN(C)c2c(F)c(N3CC[C@H](C)C3)nc3cc(nn23)C2CCCCN12.
What is the InChIKey of 11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one?
The InChIKey is ZVJJYIZGFHMNJI-UBDBMELISA-N. The full InChI is InChI=1S/C30H37ClFN7O/c1-19-11-14-37(18-19)29-28(32)30-36(3)15-12-33-27(40)10-8-21-7-9-22(31)16-23(21)20(2)38-13-5-4-6-25(38)24-17-26(34-29)39(30)35-24/h7,9,16-17,19,25H,2,4-6,8,10-15,18H2,1,3H3,(H,33,40)/t19-,25?/m0/s1.
What are the key properties of 11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one?
11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one has a molecular weight of 566.13 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-23-fluoro-21-methyl-8-methylidene-24-[(3S)-3-methylpyrrolidin-1-yl]-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-17-one is sourced from PubChem (CID 154970228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).